methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate

C26H26N2O5 — CID 10127458

About methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate

methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate (PubChem CID 10127458) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate
• PubChem CID: 10127458
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate
• SMILES: COC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)c1C
• InChI: InChI=1S/C26H26N2O5/c1-14-18(8-10-25(30)33-4)15(2)27-21(14)13-20-19-7-5-16(11-22(19)28-26(20)31)17-6-9-23(29)24(12-17)32-3/h5-7,9,11-13,27,29H,8,10H2,1-4H3,(H,28,31)/b20-13-
• InChIKey: AFVJIBSHCBMAMQ-MOSHPQCFSA-N
• XLogP: 4.61
• TPSA: 100.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate?

The IUPAC name of methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate (CID 10127458) is methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate.

What is the SMILES notation for methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate?

The canonical SMILES for methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)c1C.

What is the InChIKey of methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate?

The InChIKey is AFVJIBSHCBMAMQ-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-14-18(8-10-25(30)33-4)15(2)27-21(14)13-20-19-7-5-16(11-22(19)28-26(20)31)17-6-9-23(29)24(12-17)32-3/h5-7,9,11-13,27,29H,8,10H2,1-4H3,(H,28,31)/b20-13-.

What are the key properties of methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate?

methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate has a molecular weight of 446.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[(Z)-[6-(4-hydroxy-3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 10127458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).